methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate

C15H23NO4 — CID 106487877

IUPACmethyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate
SMILESCCOc1ccccc1OCCC(C)(CN)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-4-19-12-7-5-6-8-13(12)20-10-9-15(2,11-16)14(17)18-3/h5-8H,4,9-11,16H2,1-3H3
InChIKeyIKPJIGHVFMVXHH-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.99
Rot. Bonds8

About methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate

methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate (PubChem CID 106487877) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate
PubChem CID106487877
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate
SMILESCCOc1ccccc1OCCC(C)(CN)C(=O)OC
InChIInChI=1S/C15H23NO4/c1-4-19-12-7-5-6-8-13(12)20-10-9-15(2,11-16)14(17)18-3/h5-8H,4,9-11,16H2,1-3H3
InChIKeyIKPJIGHVFMVXHH-UHFFFAOYSA-N
XLogP1.99
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-(2-ethoxyphenoxy)acetamide
CID 119522316
4-(2-ethoxyphenoxy)-2,2-dimethylbutan-1-ol
CID 66024501
2-(aminomethyl)-2-[2-(2-ethoxyphenoxy)ethyl]pentan-1-ol
CID 106506403
methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
N-(3-amino-2,2-dimethylpropyl)-4-(2-ethoxyphenoxy)-N-methylbutanamide
CID 119656853
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylbutan-2-amine
CID 55088165
5-(2-ethoxyphenoxy)pentanehydrazide
CID 63575982
2-(2-ethoxyphenoxy)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82726093
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-2-amine
CID 55070885
2-(2-ethoxyphenoxy)-N-(2-methoxyethoxy)ethanamine
CID 82723021
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate (CID 106487877) is methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate is CCOc1ccccc1OCCC(C)(CN)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate?
The InChIKey is IKPJIGHVFMVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-19-12-7-5-6-8-13(12)20-10-9-15(2,11-16)14(17)18-3/h5-8H,4,9-11,16H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate?
methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate has a molecular weight of 281.35 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-(2-ethoxyphenoxy)-2-methylbutanoate is sourced from PubChem (CID 106487877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).